(3aS,8aR)-5-carbamoyl-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid

C12H17N5O3S — CID 97459763

IUPAC(3aS,8aR)-5-carbamoyl-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
SMILESNC(=O)N1CCC[C@]2(C(=O)O)CN(c3nncs3)C[C@@H]2C1
InChIInChI=1S/C12H17N5O3S/c13-10(20)16-3-1-2-12(9(18)19)6-17(5-8(12)4-16)11-15-14-7-21-11/h7-8H,1-6H2,(H2,13,20)(H,18,19)/t8-,12-/m0/s1
InChIKeyUZOMRUQQODMVRB-UFBFGSQYSA-N
MW311.37 g/mol
LogP0.22
Rot. Bonds2

About (3aS,8aR)-5-carbamoyl-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid

(3aS,8aR)-5-carbamoyl-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (PubChem CID 97459763) has the molecular formula C12H17N5O3S and a molecular weight of 311.37 g/mol. Its IUPAC name is (3aS,8aR)-5-carbamoyl-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid.

Molecular Properties

Compound Name(3aS,8aR)-5-carbamoyl-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
PubChem CID97459763
Molecular FormulaC12H17N5O3S
Molecular Weight311.37 g/mol
Exact Mass311.11
IUPAC Name(3aS,8aR)-5-carbamoyl-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
SMILESNC(=O)N1CCC[C@]2(C(=O)O)CN(c3nncs3)C[C@@H]2C1
InChIInChI=1S/C12H17N5O3S/c13-10(20)16-3-1-2-12(9(18)19)6-17(5-8(12)4-16)11-15-14-7-21-11/h7-8H,1-6H2,(H2,13,20)(H,18,19)/t8-,12-/m0/s1
InChIKeyUZOMRUQQODMVRB-UFBFGSQYSA-N
XLogP0.22
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3aS,8aR)-5-[(3R)-oxolan-3-yl]-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97459761
(3aS,8aR)-5-(furan-2-ylmethyl)-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97386729
(3aR,8aR)-5-acetyl-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97386719
pyrrolidin-1-yl-[5-(1,3,4-thiadiazol-2-yl)-5-azaspiro[2.4]heptan-2-yl]methanone
CID 131654574
(3aR,8aR)-5-(propan-2-ylcarbamoyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 98777301
(3aR,8aR)-2-acetyl-5-(pyridine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97386694
cyclobutyl-[8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone
CID 131650043
pyridin-4-yl-[(6R)-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone
CID 97492317
(3aS,6aS)-5-acetyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72851970
[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-[8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone
CID 131685263
(5S)-N-cyclohexyl-9-(1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[4.5]decane-2-carboxamide
CID 97484299
(3aR,6aR)-5-(cyclobutanecarbonyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72882280

Frequently Asked Questions

What is the IUPAC name of (3aS,8aR)-5-carbamoyl-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The IUPAC name of (3aS,8aR)-5-carbamoyl-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (CID 97459763) is (3aS,8aR)-5-carbamoyl-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid.
What is the SMILES notation for (3aS,8aR)-5-carbamoyl-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The canonical SMILES for (3aS,8aR)-5-carbamoyl-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid is NC(=O)N1CCC[C@]2(C(=O)O)CN(c3nncs3)C[C@@H]2C1.
What is the InChIKey of (3aS,8aR)-5-carbamoyl-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The InChIKey is UZOMRUQQODMVRB-UFBFGSQYSA-N. The full InChI is InChI=1S/C12H17N5O3S/c13-10(20)16-3-1-2-12(9(18)19)6-17(5-8(12)4-16)11-15-14-7-21-11/h7-8H,1-6H2,(H2,13,20)(H,18,19)/t8-,12-/m0/s1.
What are the key properties of (3aS,8aR)-5-carbamoyl-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
(3aS,8aR)-5-carbamoyl-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid has a molecular weight of 311.37 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aR)-5-carbamoyl-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid is sourced from PubChem (CID 97459763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).